𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The fragments-in-molecules method. II. Fim method for σ-bonded systems

✍ Scribed by Martin Klessinger

Publisher
John Wiley and Sons
Year
1983
Tongue
English
Weight
416 KB
Volume
23
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

A semiempirical SCF MO method has been developed in which the wave function of a composite molecule is written as a linear combination of localized fragment orbitals and which is formulated such that strictly transferable empirical data for the fragments may be introduced into the calculation. Results of FIM calculations in the CNDO/2 approximation for a number of R____X molecules with R = alkyl and X = F, OH, NH~2~, and CH~3~ are presented and used to illustrate the possibilities and limitations of the method.

📜 SIMILAR VOLUMES

The application of the density matrix me
The application of the density matrix method for the investigation of the trans-effect of heteroatom in σ-electron systems
✍ D. Šatkovskienė; V. Gineitytė 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 565 KB

The dependence of the intramolecular charge transfer through the cT-electron systems of substituted hydrocarbons on the spatial arrangement of the X-C, and C,-C, bonds has been studied using the perturbation theory for the one-electron density matrix (DM). Analytical expressions for the populations

Failure of the CNDO/2 method for predict
Failure of the CNDO/2 method for predicting the conformations in some systems with “localized” bonds
✍ A. Veillard 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 307 KB

Results from the literature show that the CND0/2 method fails to represent adequately the conformational properties of the molecules &A-BH,, and their substituted derivatives, when both atoms A and B bezr one or two lone pairs. This % in contradicticn with the cIaim that the CNDO/2 method isg~rrcral